methyl (2S,4R)-4-(5-chloro-3-methyl-1H-indole-2-amido)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 437678
• 分子式: C24H26ClN3O4
• 平均质量: 455.93394
• 单一同位素质量: 455.16118401
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N[C@@H]1C[C@H](N(C1)Cc1cc(OC)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)OC)NC(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C24H26ClN3O4/c1-14-19-10-16(25)7-8-20(19)27-22(14)23(29)26-17-11-21(24(30)32-3)28(13-17)12-15-5-4-6-18(9-15)31-2/h4-10,17,21,27H,11-13H2,1-3H3,(H,26,29)/t17-,21+/m1/s1
• InChIKey: LDVOLDHTIRHCJZ-UTKZUKDTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(5-chloro-3-methyl-1H-indole-2-amido)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(5-chloro-3-methyl-1H-indole-2-amido)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]amino}-1-(3-methoxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 13.436348
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.218105
• LogD (pH = 7.4): 3.546955
• Log P: 3.5532732
• 摩尔折射率: 123.1036 cm^3
• 极化性: 48.56488 Å^3
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.38
• LOG S: -5.64
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 5